N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide

C15H11N3O5S — CID 168520949

IUPACN-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O5S/c16-9-8-15(19)17-11-6-7-14(13(10-11)18(20)21)24(22,23)12-4-2-1-3-5-12/h1-7,10H,8H2,(H,17,19)
InChIKeyWOGQOMNSGDPRDO-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.28
Rot. Bonds5

About N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide

N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide (PubChem CID 168520949) has the molecular formula C15H11N3O5S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide
PubChem CID168520949
Molecular FormulaC15H11N3O5S
Molecular Weight345.34 g/mol
Exact Mass345.04
IUPAC NameN-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O5S/c16-9-8-15(19)17-11-6-7-14(13(10-11)18(20)21)24(22,23)12-4-2-1-3-5-12/h1-7,10H,8H2,(H,17,19)
InChIKeyWOGQOMNSGDPRDO-UHFFFAOYSA-N
XLogP2.28
TPSA130.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
CID 168524152
2-cyano-N-(4-iodo-3-nitrophenyl)acetamide
CID 168520377
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
2-cyano-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 168522081
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
CID 168523061
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
CID 4000024
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
2-cyano-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 115172909

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide (CID 168520949) is N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide?
The InChIKey is WOGQOMNSGDPRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5S/c16-9-8-15(19)17-11-6-7-14(13(10-11)18(20)21)24(22,23)12-4-2-1-3-5-12/h1-7,10H,8H2,(H,17,19).
What are the key properties of N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide?
N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide has a molecular weight of 345.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide is sourced from PubChem (CID 168520949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).